4-({1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 737273
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(noc1C1CCCC1)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CC1CCCCN1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H30N4O2/c1-2-6-15(5-1)18-19-17(20-24-18)14-22-8-4-3-7-16(22)13-21-9-11-23-12-10-21/h15-16H,1-14H2
• InChIKey: JMVGEMSUZHMBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70191646
• LogD (pH = 7.4): 2.261142
• Log P: 2.5239778
• 摩尔折射率: 94.6752 cm^3
• 极化性: 36.388184 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.37
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5